1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea

C23H25ClN4OS — CID 87726977

IUPAC1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NC2CCN(c3ccnc4c(Cl)cccc34)CC2)c1
InChIInChI=1S/C23H25ClN4OS/c1-2-29-18-6-3-5-17(15-18)27-23(30)26-16-10-13-28(14-11-16)21-9-12-25-22-19(21)7-4-8-20(22)24/h3-9,12,15-16H,2,10-11,13-14H2,1H3,(H2,26,27,30)
InChIKeyNYJKITKHGNAHGC-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.24
Rot. Bonds5

About 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea

1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea (PubChem CID 87726977) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea
PubChem CID87726977
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NC2CCN(c3ccnc4c(Cl)cccc34)CC2)c1
InChIInChI=1S/C23H25ClN4OS/c1-2-29-18-6-3-5-17(15-18)27-23(30)26-16-10-13-28(14-11-16)21-9-12-25-22-19(21)7-4-8-20(22)24/h3-9,12,15-16H,2,10-11,13-14H2,1H3,(H2,26,27,30)
InChIKeyNYJKITKHGNAHGC-UHFFFAOYSA-N
XLogP5.24
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea?
The IUPAC name of 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea (CID 87726977) is 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea is CCOc1cccc(NC(=S)NC2CCN(c3ccnc4c(Cl)cccc34)CC2)c1.
What is the InChIKey of 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea?
The InChIKey is NYJKITKHGNAHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-2-29-18-6-3-5-17(15-18)27-23(30)26-16-10-13-28(14-11-16)21-9-12-25-22-19(21)7-4-8-20(22)24/h3-9,12,15-16H,2,10-11,13-14H2,1H3,(H2,26,27,30).
What are the key properties of 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea?
1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea has a molecular weight of 441.00 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(8-chloroquinolin-4-yl)piperidin-4-yl]-3-(3-ethoxyphenyl)thiourea is sourced from PubChem (CID 87726977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).